28688
  -OEChem-05102409393D

 30 32  0     0  0  0  0  0  0999 V2000
    1.7437    2.1637    0.7359 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.5677   -0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    0.4880    0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    0.7429   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    0.3250   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -0.2494   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -0.1223   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    2.0013   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.8505    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226   -0.4768    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.5362    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -1.4724   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    3.1587   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.1129    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -2.1192   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -1.4445    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    1.1721   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -0.4193   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -2.1789    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -2.6089    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -0.5201    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -0.1298    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -2.2623   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -2.0231   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    4.0646    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    3.3955   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    2.9390    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    0.4074    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -3.1550   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -1.9556    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28688

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
8
7
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.25
11 0.04
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 -0.15
2 -0.82
23 0.4
24 0.15
28 0.15
29 0.15
3 -0.7
30 0.15
4 -0.18
5 0.24
6 0.44
8 -0.14
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
3 2 3 6 cation
5 1 4 7 8 11 rings
5 2 3 6 9 10 rings
6 7 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000701000000001

> <PUBCHEM_MMFF94_ENERGY>
38.4655

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 17621030293674455760
10618630 7 18334859385485733878
10764073 3 10079542250964178382
1100329 8 14951250249936622585
11086676 242 18201722842614678088
11471102 22 18340768242577657418
12251169 10 18272932751810660671
12382932 28 18412543206313887867
12506688 2 18407762546835927842
12553582 1 18411980269298155230
12696612 119 18268995456505942455
12714826 92 17676486108129896055
12824470 246 17460026293304494930
14115302 16 17969505917998127717
14178342 30 17982158221621284627
14787075 74 18041559264904145794
14790565 3 17978515552753565472
15375462 189 18113897147885585026
15422964 175 18410012117535329647
15501101 241 18335137652095416436
15527383 91 18413395340641634209
15775835 57 8574713511587160579
15885798 251 18335146358432066193
16945 1 18270943709833205948
17841504 4 18338238288097622553
17844478 74 18341044121486203508
19049666 15 18052535461165340110
19591789 44 17833269006083029548
20361792 2 16298384703780320311
20559304 39 18194412301644811773
20645477 70 18191290771022323535
20871998 22 18340773650068129086
21061003 4 18413383237455370988
22445834 79 18125444352529251975
2255824 54 17976828906015527221
22721475 48 18409728422239706182
23382010 3 10953753238891913597
23559900 14 18120083993168969430
2748010 2 17913473667818321276
3797600 57 16839688726394015795
5262128 65 12108603192262181193
568465 68 18130497613265062946
5902787 121 18187640314839611986
7097593 13 18268719488030726651
7364860 26 18194126445585220341
81228 2 18194403277554837893
8809292 202 17837207070086063054

> <PUBCHEM_SHAPE_MULTIPOLES>
323.16
6.1
2.84
1
2.47
1.5
0.05
-3.67
-2.06
-0.49
-0.14
0.2
-0.04
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.827

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$